[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate

C64H48O5S3 — CID 161093750

IUPAC[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1OCCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=CC(=O)Oc1ccccc1SCCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12
InChIInChI=1S/C32H24O3S.C32H24O2S2/c1-2-29(33)35-27-16-8-7-15-26(27)34-19-9-12-23-20-22-11-4-6-14-25(22)31-30-24-13-5-3-10-21(24)17-18-28(30)36-32(23)31;1-2-29(33)34-26-15-7-8-16-27(26)35-19-9-12-23-20-22-11-4-6-14-25(22)31-30-24-13-5-3-10-21(24)17-18-28(30)36-32(23)31/h2*2-8,10-11,13-18,20H,1,9,12,19H2
InChIKeyUHNAOYNEHPGDTG-UHFFFAOYSA-N
MW993.28 g/mol
LogP17.64
Rot. Bonds14

About [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate

[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate (PubChem CID 161093750) has the molecular formula C64H48O5S3 and a molecular weight of 993.28 g/mol. Its IUPAC name is [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate
PubChem CID161093750
Molecular FormulaC64H48O5S3
Molecular Weight993.28 g/mol
Exact Mass992.27
IUPAC Name[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccccc1OCCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=CC(=O)Oc1ccccc1SCCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12
InChIInChI=1S/C32H24O3S.C32H24O2S2/c1-2-29(33)35-27-16-8-7-15-26(27)34-19-9-12-23-20-22-11-4-6-14-25(22)31-30-24-13-5-3-10-21(24)17-18-28(30)36-32(23)31;1-2-29(33)34-26-15-7-8-16-27(26)35-19-9-12-23-20-22-11-4-6-14-25(22)31-30-24-13-5-3-10-21(24)17-18-28(30)36-32(23)31/h2*2-8,10-11,13-18,20H,1,9,12,19H2
InChIKeyUHNAOYNEHPGDTG-UHFFFAOYSA-N
XLogP17.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.28
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate with MolForge

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Related Compounds

[2-[1-chloro-4-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)butyl]phenyl] prop-2-enoate
CID 155793020
[7-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate
CID 164944909
[3-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[6-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propoxy]naphthalen-1-yl] prop-2-enoate;[4-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-2-yl] prop-2-enoate
CID 167702529
naphthalen-1-yl prop-2-enoate
CID 10192638
[4-hydroxy-2-(2-naphthalen-1-yloxyethyl)phenyl] prop-2-enoate
CID 91135310
[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(bromomethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(chloromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(fluoromethyl)prop-2-enoate;[2-[2-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)ethyl]phenyl] 2-(iodomethyl)prop-2-enoate
CID 160794283
[5-[3-dibenzothiophen-4-ylsulfanyl-2,2-bis(dibenzothiophen-4-ylsulfanylmethyl)propyl]sulfanylnaphthalen-1-yl] prop-2-enoate
CID 164944898
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
5-(9-oxothioxanthen-1-yl)oxypentan-2-yl prop-2-enoate
CID 177308271
3-(4-methoxy-7-prop-2-enoyloxydibenzothiophen-3-yl)propyl prop-2-enoate
CID 170020808
CID 158144962
CID 158144962
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801

Frequently Asked Questions

What is the IUPAC name of [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate?
The IUPAC name of [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate (CID 161093750) is [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate?
The canonical SMILES for [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccccc1OCCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.C=CC(=O)Oc1ccccc1SCCCc1cc2ccccc2c2c1sc1ccc3ccccc3c12.
What is the InChIKey of [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate?
The InChIKey is UHNAOYNEHPGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24O3S.C32H24O2S2/c1-2-29(33)35-27-16-8-7-15-26(27)34-19-9-12-23-20-22-11-4-6-14-25(22)31-30-24-13-5-3-10-21(24)17-18-28(30)36-32(23)31;1-2-29(33)34-26-15-7-8-16-27(26)35-19-9-12-23-20-22-11-4-6-14-25(22)31-30-24-13-5-3-10-21(24)17-18-28(30)36-32(23)31/h2*2-8,10-11,13-18,20H,1,9,12,19H2.
What are the key properties of [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate?
[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate has a molecular weight of 993.28 g/mol, XLogP of 17.64, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propoxy]phenyl] prop-2-enoate;[2-[3-(12-thiapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)propylsulfanyl]phenyl] prop-2-enoate is sourced from PubChem (CID 161093750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).